SCHEMBL962883

SCHEMBL962883

CCS(=O)(=O)N[C@H]1CCCNC1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.41
APLNR P35414 2/20 0.40
BRD4 O60885 2/20 0.39
BRD2 P25440 2/20 0.39
BRD3 Q15059 2/20 0.39
MAPK1 P28482 1/20 0.35
OPRK1 P41145 1/20 0.35
SLC6A1 P30531 2/20 0.33
KDM1A O60341 1/20 0.33
MAOB P27338 1/20 0.33
SLC6A11 P48066 1/20 0.33
CPN1 P15169 1/20 0.33
CPB2 Q96IY4 1/20 0.33
CA12 O43570 1/20 0.33
CA1 P00915 1/20 0.33
CA7 P43166 1/20 0.33
CA14 Q9ULX7 1/20 0.33
TSHR P16473 1/20 0.33
LMNA P02545 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4398865 1.00 KCNH2 (0.41) KCNH2APLNRBRD4BRD2BRD3
SCHEMBL28042404 0.89 KCNH2 (0.53) KCNH2APLNRSLC6A1SLC6A11SLC6A13
Hydrochloric Acid SCHEMBL1000070 0.87 KCNH2 (0.52) KCNH2
Hydrochloric Acid SCHEMBL30954979 0.87 KCNH2 (0.52) KCNH2
SCHEMBL21075843 0.85 PSEN1 (0.40) KCNH2APLNRBRD4BRD2BRD3
SCHEMBL1007901 0.84 APLNR (0.37) KCNH2APLNRBRD4BRD2BRD3
SCHEMBL1007900 0.84 APLNR (0.37) KCNH2APLNRBRD4BRD2BRD3
Hydrochloric Acid SCHEMBL31722748 0.84 GNAI3 (0.39) KCNH2CA12CA1CA7CA14
SCHEMBL4411373 0.81 APLNR (0.42) KCNH2APLNRBRD4BRD2BRD3
SCHEMBL15357972 0.80 BRD4 (0.35) KCNH2APLNRBRD4BRD2BRD3

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 38 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1871772-B1 QUINOLINONE COMPOUNDS AS 5-HT4 RECEPTOR AGONISTS THERAVANCE INC (US) 2014-09-10 EP disclosed
US-8044045-B2 Indazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE, INC. (US) 2011-10-25 US disclosed
US-8003664-B2 Indazole-carboxamide compounds THERAVANCE, INC. (US) 2011-08-23 US disclosed
US-7875629-B2 minimal side effects, improved selectivity, potency, pharmacokinetics, and/or duration of action; 1-isopropyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid {(1S,3R,5R)-8-[3-(4-methanesulfonylpiperazine-1-sulfonyl)propyl]-8-azabicyclo[3.2.1]oct-3-yl}amide; reduced motility of the gastrointestinal tract THERAVANCE, INC. (US) 2011-01-25 US disclosed
US-20100292223-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS THERAVANCE, INC. (US) 2010-11-18 US disclosed
US-20100261716-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS AS 5-HT4 RECEPTOR AGONISTS THERAVANCE, INC. (US) 2010-10-14 US disclosed
US-7786136-B2 Indazole-carboxamide compounds THERAVANCE, INC. (US) 2010-08-31 US disclosed
EP-1831211-B1 INDAZOLE-CARBOXAMIDE COMPOUNDS THERAVANCE INC (US) 2010-06-02 EP disclosed
US-7674908-B2 Indazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE, INC. (US) 2010-03-09 US disclosed
EP-1807422-B1 5-HT4 RECEPTOR AGONIST COMPOUNDS THERAVANCE INC (US) 2009-09-02 EP disclosed
WO-2006094063-A1 QUINOLINONE COMPOUNDS AS 5-HT4 RECEPTOR AGONISTS THERAVANCE, INC. (US) 2006-09-08 WO disclosed
US-20060199839-A1 Quinolinone compounds as 5-HT4 receptor agonists THERAVANCE, INC. 2006-09-07 US disclosed
WO-2006069125-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS THERAVANCE, INC. (US) 2006-06-29 WO disclosed
US-20060135764-A1 Indazole-carboxamide compounds THERAVANCE, INC. 2006-06-22 US disclosed
WO-2006052889-A2 QUINOLINONE-CARBOXAMIDE COMPOUNDS THERAVANCE, INC. (US) 2006-05-18 WO disclosed
WO-2006052640-A1 5-HT4 RECEPTOR AGONIST COMPOUNDS THERAVANCE, INC. (US) 2006-05-18 WO disclosed
US-20060100236-A1 For therapy of disorder of reduced motility of gastrointestinal tract, chronic constipation, functional dyspepsia, delayed gastric emptying, gastroesophageal reflux disease, gastroparesis, diabetic and iodiopathic gastropathy, post-operative ileus, intestinal pseudo-obstruction, irritable bowel syndrome THERAVANCE, INC. (US) 2006-05-11 US disclosed
US-20060100426-A1 Quinolinone-carboxamide compounds THERAVANCE, INC. 2006-05-11 US disclosed
US-20050197335-A1 1-isopropyl-1H-indazole-3-carboxylic acid {(1S,3R,5R)-8-[2-(4-acetylpiperazin-1-yl)-ethyl]8-azabicyclo[3.2.1]oct-3-yl}amide; improved pharmacokinetic, bioavailability; gastrointestinal disorders: irritable bowel syndrome (IBS), chronic constipation, dyspepsia; CNS behavioral, mood disorder THERAVANCE BIOPHARMA R&D IP, LLC 2005-09-08 US disclosed
WO-2005080389-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS AS 5-HT4 RECEPTOR AGONISTS THERAVANCE, INC. (US) 2005-09-01 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (7 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20060199839-A1 Quinolinone compounds as 5-HT4 receptor agonists HTR4, HTR5A, HTR1A KCNH2 1089/4885APLNR 361/4885BRD4 302/4885
US-20100292223-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS HTR4, HTR5A, HTR3B KCNH2 1079/4885APLNR 692/4885BRD4 183/4885
US-20050197335-A1 1-isopropyl-1H-indazole-3-carboxylic acid {(1S,3R,5R)-8-[2-(4-acetylpiperazin-1-yl)-ethyl]8-azabicyclo[3.2.1]oct-3-yl}amide; improved pharmacokinetic, bioavailability; gastrointestinal disorders: irritable bowel syndrome (IBS), chronic constipation, dyspepsia; CNS behavioral, mood disorder HTR4, HTR5A, HTR3C KCNH2 986/4885APLNR 691/4885BRD4 316/4885
US-20060135764-A1 Indazole-carboxamide compounds HTR4, HTR5A, HTR3B KCNH2 1079/4885APLNR 692/4885BRD4 183/4885
US-20060100236-A1 For therapy of disorder of reduced motility of gastrointestinal tract, chronic constipation, functional dyspepsia, delayed gastric emptying, gastroesophageal reflux disease, gastroparesis, diabetic and iodiopathic gastropathy, post-operative ileus, intestinal pseudo-obstruction, irritable bowel syndrome GIPR, GPR4, GPR119 KCNH2 1155/4885APLNR 886/4885BRD4 1057/4885
US-20060100426-A1 Quinolinone-carboxamide compounds HTR4, HTR5A, HTR2C KCNH2 1338/4885APLNR 342/4885BRD4 147/4885
US-20100261716-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS AS 5-HT4 RECEPTOR AGONISTS HTR4, HTR5A, HTR3B KCNH2 989/4885APLNR 697/4885BRD4 237/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.